ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate

C15H18ClNO2 — CID 139880340

IUPACethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-3-19-15(18)11(2)12-6-7-14(13(16)10-12)17-8-4-5-9-17/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyGVFDOKOKJHREEP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.38
Rot. Bonds4

About ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate

ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate (PubChem CID 139880340) has the molecular formula C15H18ClNO2 and a molecular weight of 279.77 g/mol. Its IUPAC name is ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
PubChem CID139880340
Molecular FormulaC15H18ClNO2
Molecular Weight279.77 g/mol
Exact Mass279.10
IUPAC Nameethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate
SMILESCCOC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1
InChIInChI=1S/C15H18ClNO2/c1-3-19-15(18)11(2)12-6-7-14(13(16)10-12)17-8-4-5-9-17/h4-7,10-11H,3,8-9H2,1-2H3
InChIKeyGVFDOKOKJHREEP-UHFFFAOYSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]butan-2-one
CID 58270648
ethyl 2-(4-bromo-3-chlorophenyl)propanoate
CID 105426704
ethyl 2-[4-(2,5-dihydropyrrol-1-yl)phenyl]butanoate
CID 150033396
ethyl 2-(3,4-dihydroxyphenyl)propanoate
CID 66702388
2-[3-chloro-4-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]phenyl]propanoic acid
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ethyl (2S)-2-(3-methylphenyl)propanoate
CID 14891800
ethyl (2R)-2-(4-iodophenyl)propanoate
CID 129387500
butyl 2-[3-chloro-4-(4-chloropyrazol-1-yl)phenyl]propanoate
CID 54377532
ethyl (2S)-2-phenylpropanoate
CID 7204861
ethyl 2-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 164900857
ethyl 2-(7-chlorothianthren-2-yl)propanoate
CID 54242124
ethyl 2-(8-chlorothianthren-2-yl)propanoate
CID 54439856

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate?
The IUPAC name of ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate (CID 139880340) is ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate.
What is the SMILES notation for ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate?
The canonical SMILES for ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate is CCOC(=O)C(C)c1ccc(N2CC=CC2)c(Cl)c1.
What is the InChIKey of ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate?
The InChIKey is GVFDOKOKJHREEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNO2/c1-3-19-15(18)11(2)12-6-7-14(13(16)10-12)17-8-4-5-9-17/h4-7,10-11H,3,8-9H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate?
ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate has a molecular weight of 279.77 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-4-(2,5-dihydropyrrol-1-yl)phenyl]propanoate is sourced from PubChem (CID 139880340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).